1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

C19H24F3NO4 — CID 3801721

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2ccc(C(F)(F)F)cc2)(C(=O)O)C1
InChIInChI=1S/C19H24F3NO4/c1-17(2,3)27-16(26)23-10-4-9-18(12-23,15(24)25)11-13-5-7-14(8-6-13)19(20,21)22/h5-8H,4,9-12H2,1-3H3,(H,24,25)
InChIKeyNHVRTFVRWPMHRT-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.35
Rot. Bonds3

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 3801721) has the molecular formula C19H24F3NO4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID3801721
Molecular FormulaC19H24F3NO4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2ccc(C(F)(F)F)cc2)(C(=O)O)C1
InChIInChI=1S/C19H24F3NO4/c1-17(2,3)27-16(26)23-10-4-9-18(12-23,15(24)25)11-13-5-7-14(8-6-13)19(20,21)22/h5-8H,4,9-12H2,1-3H3,(H,24,25)
InChIKeyNHVRTFVRWPMHRT-UHFFFAOYSA-N
XLogP4.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-tert-Butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid
CID 139597728
1-tert-Butyl 3-ethyl 3-benzylpiperidine-1,3-dicarboxylate
CID 19696502
1-(tert-Butoxycarbonyl)-4-(4-fluorophenyl)piperidine-4-carboxylic acid
CID 45074023
1-((Tert-butoxy)carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 736917
1-(tert-Butoxycarbonyl)-4-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic aci
CID 49760198
1-Tert-butyl 3-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate
CID 53420138
(3R)-5alpha-Phenylpiperidine-1,3alpha-dicarboxylic acid 1-tert-butyl ester
CID 86309389
1-[(Tert-butyl)oxycarbonyl]-3-benzylpiperidine-3-carboxylic acid
CID 3695464
(1-(tert-Butoxycarbonyl)-4-(4-fluorophenyl)piperidin-4-yl)acetic acid
CID 11595231
1-Tert-butyl 4-ethyl 4-(4-fluorobenzyl)piperidine-1,4-dicarboxylate
CID 16218275
(3R,4R)-1-(tert-Butoxycarbonyl)-4-phenylpiperidine-3-carboxylic acid
CID 17040091
2-(1-((Tert-butoxy)carbonyl)-3-phenylpyrrolidin-3-yl)acetic acid
CID 24213825

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (CID 3801721) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCCC(Cc2ccc(C(F)(F)F)cc2)(C(=O)O)C1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is NHVRTFVRWPMHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO4/c1-17(2,3)27-16(26)23-10-4-9-18(12-23,15(24)25)11-13-5-7-14(8-6-13)19(20,21)22/h5-8H,4,9-12H2,1-3H3,(H,24,25).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 387.40 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3801721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).